7-(1-fluorocyclobutanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one

C17H21FN2O2S — CID 131685204

IUPAC7-(1-fluorocyclobutanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
SMILESCc1ccc(N2CC3(CCN(C(=O)C4(F)CCC4)C3)CC2=O)s1
InChIInChI=1S/C17H21FN2O2S/c1-12-3-4-14(23-12)20-11-16(9-13(20)21)7-8-19(10-16)15(22)17(18)5-2-6-17/h3-4H,2,5-11H2,1H3
InChIKeyVXQKIVKEUSVKBQ-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.90
Rot. Bonds2

About 7-(1-fluorocyclobutanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one

7-(1-fluorocyclobutanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one (PubChem CID 131685204) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is 7-(1-fluorocyclobutanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name7-(1-fluorocyclobutanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
PubChem CID131685204
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Name7-(1-fluorocyclobutanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
SMILESCc1ccc(N2CC3(CCN(C(=O)C4(F)CCC4)C3)CC2=O)s1
InChIInChI=1S/C17H21FN2O2S/c1-12-3-4-14(23-12)20-11-16(9-13(20)21)7-8-19(10-16)15(22)17(18)5-2-6-17/h3-4H,2,5-11H2,1H3
InChIKeyVXQKIVKEUSVKBQ-UHFFFAOYSA-N
XLogP2.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-Fluorophenyl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 118739246
(5S)-2-(3-fluorophenyl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97373975
(5R)-2-(3-fluorophenyl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97373976
(5S)-2-(3-fluorophenyl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97373977
(5R)-2-(3-fluorophenyl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97373978
(5S)-2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97373985
(5R)-2-(3-fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97373986
2-(3-Fluorophenyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 131652380
2-(3-Fluorophenyl)-7-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131655996
2-(5-Methylthiophen-2-yl)-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155824640
2-(5-Methylthiophen-2-yl)-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155834946
7-(Cyclopropylmethyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155834947

Frequently Asked Questions

What is the IUPAC name of 7-(1-fluorocyclobutanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one?
The IUPAC name of 7-(1-fluorocyclobutanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one (CID 131685204) is 7-(1-fluorocyclobutanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one.
What is the SMILES notation for 7-(1-fluorocyclobutanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one?
The canonical SMILES for 7-(1-fluorocyclobutanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one is Cc1ccc(N2CC3(CCN(C(=O)C4(F)CCC4)C3)CC2=O)s1.
What is the InChIKey of 7-(1-fluorocyclobutanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one?
The InChIKey is VXQKIVKEUSVKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-12-3-4-14(23-12)20-11-16(9-13(20)21)7-8-19(10-16)15(22)17(18)5-2-6-17/h3-4H,2,5-11H2,1H3.
What are the key properties of 7-(1-fluorocyclobutanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one?
7-(1-fluorocyclobutanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one has a molecular weight of 336.43 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-fluorocyclobutanecarbonyl)-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one is sourced from PubChem (CID 131685204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).